EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B382S6VSZ8

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B382S6VSZ8


InChI Key	OOVOMPCQLMFEDT-UHFFFAOYSA-N
Smiles	Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1CC1)C(F)(F)F
InChI	InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)

InChI Key

OOVOMPCQLMFEDT-UHFFFAOYSA-N

Smiles

Oc1cc(Cl)cc2c1NC(=O)OC2(C#CC1CC1)C(F)(F)F

InChI

InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)

Property Name	Value
Molecular Formula	C14H9Cl1F3N1O3
Molecular Weight	331.02
AlogP	3.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	62.05
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H9Cl1F3N1O3

Molecular Weight

331.02

AlogP

3.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

62.05

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	205754-32-1
NORMAN SUSDAT
FDA SRS	B382S6VSZ8
PubChem	9840539
ChemSpider	8016257.0

Resources

Reference

CAS NUMBER

205754-32-1

NORMAN SUSDAT

FDA SRS

B382S6VSZ8

PubChem

9840539

ChemSpider

8016257.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RAC 8-HYDROXY EFAVIRENZ

Structure

Physicochemical Descriptors

Cross References